4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone

C12H18O2SSe4 — CID 10984403

IUPAC4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone
SMILESCC[Se]c1[se]c(=[Se])[se]c1SCCOC1CCCCO1
InChIInChI=1S/C12H18O2SSe4/c1-2-17-11-10(18-12(16)19-11)15-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3
InChIKeyPHOBESTXJPMJDQ-UHFFFAOYSA-N
MW542.18 g/mol
LogP0.90
Rot. Bonds7

About 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone

4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone (PubChem CID 10984403) has the molecular formula C12H18O2SSe4 and a molecular weight of 542.18 g/mol. Its IUPAC name is 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone.

Molecular Properties

Compound Name4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone
PubChem CID10984403
Molecular FormulaC12H18O2SSe4
Molecular Weight542.18 g/mol
Exact Mass545.77
IUPAC Name4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone
SMILESCC[Se]c1[se]c(=[Se])[se]c1SCCOC1CCCCO1
InChIInChI=1S/C12H18O2SSe4/c1-2-17-11-10(18-12(16)19-11)15-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3
InChIKeyPHOBESTXJPMJDQ-UHFFFAOYSA-N
XLogP0.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.18
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone?
The IUPAC name of 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone (CID 10984403) is 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone.
What is the SMILES notation for 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone?
The canonical SMILES for 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone is CC[Se]c1[se]c(=[Se])[se]c1SCCOC1CCCCO1.
What is the InChIKey of 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone?
The InChIKey is PHOBESTXJPMJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2SSe4/c1-2-17-11-10(18-12(16)19-11)15-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3.
What are the key properties of 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone?
4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone has a molecular weight of 542.18 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone is sourced from PubChem (CID 10984403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).